GENERAL INFO

Title: oxadiargyl_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365336
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1835.84827492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2768 4.2154 -2.4547 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1712 -135.4517 -148.5643 2.5880 -4.3938 6.2252

JOB |

Energies

Energy Value Units
SCF Done: -1835.84827492 Eh
Zero-point correction 0.265866 Eh
Thermal correction to Energy 0.287495 Eh
Thermal correction to Enthalpy 0.288439 Eh
Thermal correction to Gibbs Free Energy 0.212877 Eh
Sum of electronic and zero-point Energies -1835.582409 Eh
Sum of electronic and thermal Energies -1835.560780 Eh
Sum of electronic and thermal Enthalpies -1835.559836 Eh
Sum of electronic and thermal Free Energies -1835.635398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2768 4.2154 -2.4547 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1712 -135.4517 -148.5643 2.5880 -4.3938 6.2252

JOB |

Energies

Energy Value Units
SCF Done: -1835.84827492 Eh

Energy Value Units
HF -1835.8482749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2768 4.2154 -2.4547 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1712 -135.4517 -148.5643 2.5879 -4.3938 6.2252

JOB |

Energies

Energy Value Units
SCF Done: -1835.84827492 Eh

Energy Value Units
HF -1835.8482749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2768 4.2154 -2.4547 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1712 -135.4517 -148.5643 2.5879 -4.3938 6.2252

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1835.92497547 Eh

Energy Value Units
HF -1835.9249755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 4.1843 -2.4156 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2450 -135.4584 -147.9520 2.2671 -4.2457 6.0541

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